2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide

C16H24N2O2S — CID 43911226

IUPAC2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide
SMILESCC(C)Oc1ccc(CNC(=S)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-11(2)20-13-8-6-12(7-9-13)10-17-15(21)18-14(19)16(3,4)5/h6-9,11H,10H2,1-5H3,(H2,17,18,19,21)
InChIKeyCQVIDGBHPOMJCN-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.01
Rot. Bonds4

About 2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide

2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide (PubChem CID 43911226) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide
PubChem CID43911226
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide
SMILESCC(C)Oc1ccc(CNC(=S)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-11(2)20-13-8-6-12(7-9-13)10-17-15(21)18-14(19)16(3,4)5/h6-9,11H,10H2,1-5H3,(H2,17,18,19,21)
InChIKeyCQVIDGBHPOMJCN-UHFFFAOYSA-N
XLogP3.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 43911227
3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911196
2-ethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911235
4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911250
2-amino-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 115152374
1-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47216205
1-(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47024767
N,N'-bis[(4-propan-2-yloxyphenyl)methyl]decanediamide
CID 43911135
2-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 115127961
3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911263
2-(4-tert-butylphenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28633311
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide (CID 43911226) is 2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide is CC(C)Oc1ccc(CNC(=S)NC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide?
The InChIKey is CQVIDGBHPOMJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11(2)20-13-8-6-12(7-9-13)10-17-15(21)18-14(19)16(3,4)5/h6-9,11H,10H2,1-5H3,(H2,17,18,19,21).
What are the key properties of 2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide?
2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide has a molecular weight of 308.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide is sourced from PubChem (CID 43911226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).